2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile

C16H18N2 — CID 12951998

IUPAC2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
SMILESCc1cc(C)cc(-n2c(C)cc(CC#N)c2C)c1
InChIInChI=1S/C16H18N2/c1-11-7-12(2)9-16(8-11)18-13(3)10-15(5-6-17)14(18)4/h7-10H,5H2,1-4H3
InChIKeyDOYKUUHPBUSIAG-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.78
Rot. Bonds2

About 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile

2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile (PubChem CID 12951998) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
PubChem CID12951998
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile
SMILESCc1cc(C)cc(-n2c(C)cc(CC#N)c2C)c1
InChIInChI=1S/C16H18N2/c1-11-7-12(2)9-16(8-11)18-13(3)10-15(5-6-17)14(18)4/h7-10H,5H2,1-4H3
InChIKeyDOYKUUHPBUSIAG-UHFFFAOYSA-N
XLogP3.78
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-[(6-Methylpyridin-2-yl)ethynyl]benzonitrile
CID 11378977
5-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862350
5-{4-[(1E)-N-hydroxy-2,2-dimethylpropanimidoyl]-phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862352
2,5-Dimethyl-1-phenethyl-1H-pyrrole
CID 2442134
1-(4-Cyanophenyl)-2,5-dimethylpyrrole
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[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylidene]propanedinitrile
CID 793184
5-[4-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]phenyl]-1-methylpyrrole-2-carbonitrile
CID 49862351
3-[2-(6-Ethyl-2-pyridinyl)ethynyl]benzonitrile
CID 70695479
3-[2-(6-Butyl-2-pyridinyl)ethynyl]benzonitrile
CID 70697495
4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylaniline
CID 651208
2-(2,5-Dimethyl-1-p-tolyl-1H-pyrrol-3-ylmethylene)-malononitrile
CID 793195
2-(2,5-Dimethyl-1-m-tolyl-1H-pyrrol-3-ylmethylene)-malononitrile
CID 829389

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile (CID 12951998) is 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile is Cc1cc(C)cc(-n2c(C)cc(CC#N)c2C)c1.
What is the InChIKey of 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
The InChIKey is DOYKUUHPBUSIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2/c1-11-7-12(2)9-16(8-11)18-13(3)10-15(5-6-17)14(18)4/h7-10H,5H2,1-4H3.
What are the key properties of 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile?
2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile has a molecular weight of 238.33 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile is sourced from PubChem (CID 12951998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).